About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide (PubChem CID 25148177) has the molecular formula C24H18ClN5O3
and a molecular weight of 459.89 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide |
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| PubChem CID | 25148177 |
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| Molecular Formula | C24H18ClN5O3 |
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| Molecular Weight | 459.89 g/mol |
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| Exact Mass | 459.11 |
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| IUPAC Name | N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide |
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| SMILES | O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)nc1 |
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| InChI | InChI=1S/C24H18ClN5O3/c25-23-9-7-17(12-26-23)14-30-20(11-19(29-30)18-4-2-1-3-5-18)24(31)28-27-13-16-6-8-21-22(10-16)33-15-32-21/h1-13H,14-15H2,(H,28,31)/b27-13+ |
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| InChIKey | RIZJFSNJHCVHEI-UVHMKAGCSA-N |
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| XLogP | 4.14 |
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| TPSA | 90.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 459.89 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide (CID 25148177) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide?
The InChIKey is RIZJFSNJHCVHEI-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H18ClN5O3/c25-23-9-7-17(12-26-23)14-30-20(11-19(29-30)18-4-2-1-3-5-18)24(31)28-27-13-16-6-8-21-22(10-16)33-15-32-21/h1-13H,14-15H2,(H,28,31)/b27-13+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide has a molecular weight of 459.89 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 25148177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).